CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	NH equatorial	¹A^'
1	2	yes	NH axial	¹A^'

Conformer 1 (NH equatorial)

Jump to S1C2

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-248.663282
Energy at 298.15K	-248.677053
Nuclear repulsion energy	251.418683

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3099	27.57
2	A'	3345	3095	11.84
3	A'	3330	3081	3.82
4	A'	3293	3047	10.64
5	A'	3235	2993	2.57
6	A'	3229	2987	7.32
7	A'	3143	2908	30.92
8	A'	1634	1512	0.55
9	A'	1618	1497	0.04
10	A'	1614	1493	1.95
11	A'	1485	1374	5.70
12	A'	1460	1351	3.19
13	A'	1348	1247	0.73
14	A'	1317	1219	3.62
15	A'	1206	1116	3.12
16	A'	1129	1045	12.76
17	A'	1070	990	3.15
18	A'	980	907	2.45
19	A'	897	830	1.62
20	A'	853	789	7.96
21	A'	768	711	14.72
22	A'	538	498	13.84
23	A'	435	402	4.11
24	A'	375	347	3.12
25	A'	240	222	1.66
26	A"	3341	3091	1.85
27	A"	3291	3045	4.49
28	A"	3234	2992	6.63
29	A"	3146	2911	12.32
30	A"	1619	1498	0.99
31	A"	1609	1489	0.66
32	A"	1524	1410	2.66
33	A"	1461	1352	1.01
34	A"	1430	1323	3.85
35	A"	1390	1286	13.69
36	A"	1340	1240	2.32
37	A"	1212	1122	0.37
38	A"	1180	1092	4.81
39	A"	1134	1049	2.22
40	A"	1089	1007	1.97
41	A"	1014	938	0.38
42	A"	905	838	1.35
43	A"	849	785	0.01
44	A"	435	403	0.49
45	A"	225	208	1.10

Unscaled Zero Point Vibrational Energy (zpe) 36659.4 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 33917.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/STO-3G

A	B	C
0.14314	0.13830	0.08008

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.667	1.366	0.000
H2	0.579	2.474	0.000
H3	1.750	1.114	0.000
C4	-0.005	0.773	1.293
C5	-0.005	0.773	-1.293
C6	-0.005	-0.799	-1.245
C7	-0.005	-0.799	1.245
N8	-0.797	-1.266	0.000
H9	-0.653	-2.335	0.000
H10	0.539	1.118	2.200
H11	0.539	1.118	-2.200
H12	-1.055	1.130	1.365
H13	-1.055	1.130	-1.365
H14	1.053	-1.171	-1.252
H15	1.053	-1.171	1.252
H16	-0.523	-1.213	-2.141
H17	-0.523	-1.213	2.141

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1119	1.1124	1.5730	1.5730	2.5860	2.5860	3.0117	3.9295	2.2171	2.2171	2.2095	2.2095	2.8549	2.8549	3.5565	3.5565
H2	1.1119		1.7950	2.2153	2.2153	3.5504	3.5504	3.9856	4.9650	2.5845	2.5845	2.5178	2.5178	3.8830	3.8830	4.4038	4.4038
H3	1.1124	1.7950		2.2066	2.2066	2.8792	2.8792	3.4863	4.2040	2.5110	2.5110	3.1195	3.1195	2.6967	2.6967	3.8942	3.8942
C4	1.5730	2.2153	2.2066		2.5856	2.9850	1.5727	2.5409	3.4282	1.1123	3.5512	1.1112	2.8794	3.3725	2.2135	4.0003	2.2206
C5	1.5730	2.2153	2.2066	2.5856		1.5727	2.9850	2.5409	3.4282	3.5512	1.1123	2.8794	1.1112	2.2135	3.3725	2.2206	4.0003
C6	2.5860	3.5504	2.8792	2.9850	1.5727		2.4894	1.5476	2.0807	3.9791	2.2095	3.4105	2.1995	1.1219	2.7372	1.1147	3.4499
C7	2.5860	3.5504	2.8792	1.5727	2.9850	2.4894		1.5476	2.0807	2.2095	3.9791	2.1995	3.4105	2.7372	1.1219	3.4499	1.1147
N8	3.0117	3.9856	3.4863	2.5409	2.5409	1.5476	1.5476		1.0790	3.5080	3.5080	2.7694	2.7694	2.2364	2.2364	2.1591	2.1591
H9	3.9295	4.9650	4.2040	3.4282	3.4282	2.0807	2.0807	1.0790		4.2642	4.2642	3.7460	3.7460	2.4158	2.4158	2.4208	2.4208
H10	2.2171	2.5845	2.5110	1.1123	3.5512	3.9791	2.2095	3.5080	4.2642		4.3990	1.7994	3.9043	4.1731	2.5297	5.0398	2.5619
H11	2.2171	2.5845	2.5110	3.5512	1.1123	2.2095	3.9791	3.5080	4.2642	4.3990		3.9043	1.7994	2.5297	4.1731	2.5619	5.0398
H12	2.2095	2.5178	3.1195	1.1112	2.8794	3.4105	2.1995	2.7694	3.7460	1.7994	3.9043		2.7291	4.0724	3.1226	4.2498	2.5250
H13	2.2095	2.5178	3.1195	2.8794	1.1112	2.1995	3.4105	2.7694	3.7460	3.9043	1.7994	2.7291		3.1226	4.0724	2.5250	4.2498
H14	2.8549	3.8830	2.6967	3.3725	2.2135	1.1219	2.7372	2.2364	2.4158	4.1731	2.5297	4.0724	3.1226		2.5040	1.8101	3.7414
H15	2.8549	3.8830	2.6967	2.2135	3.3725	2.7372	1.1219	2.2364	2.4158	2.5297	4.1731	3.1226	4.0724	2.5040		3.7414	1.8101
H16	3.5565	4.4038	3.8942	4.0003	2.2206	1.1147	3.4499	2.1591	2.4208	5.0398	2.5619	4.2498	2.5250	1.8101	3.7414		4.2819
H17	3.5565	4.4038	3.8942	2.2206	4.0003	3.4499	1.1147	2.1591	2.4208	2.5619	5.0398	2.5250	4.2498	3.7414	1.8101	4.2819

picture of Piperidine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.587	C1	C4	H10	110.127
C1	C4	H12	109.605	C1	C5	C6	110.587
C1	C5	H11	110.127	C1	C5	H13	109.605
H2	C1	H3	107.610	H2	C1	C4	110.005
H2	C1	C5	110.005	H3	C1	C4	109.311
H3	C1	C5	109.311	C4	C1	C5	110.542
C4	C7	N8	109.038	C4	C7	H15	109.324
C4	C7	H17	110.278	C5	C6	N8	109.038
C5	C6	H14	109.324	C5	C6	H16	110.278
C6	C5	H11	109.562	C6	C5	H13	108.856
C6	N8	C7	107.086	C6	N8	H9	103.334
C7	C4	H10	109.562	C7	C4	H12	108.856
C7	N8	H9	103.334	N8	C6	H14	112.845
N8	C6	H16	107.273	N8	C7	H15	112.845
N8	C7	H17	107.273	H10	C4	H12	108.054
H11	C5	H13	108.054	H14	C6	H16	108.055
H15	C7	H17	108.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	H	0.068
3	H	0.063
4	C	-0.128
5	C	-0.128
6	C	-0.069
7	C	-0.069
8	N	-0.281
9	H	0.140
10	H	0.067
11	H	0.067
12	H	0.074
13	H	0.074
14	H	0.055
15	H	0.055
16	H	0.072
17	H	0.072

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.270	-0.316	0.000	1.309
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.496	-1.270	0.000
y	-1.270	-34.221	0.000
z	0.000	0.000	-35.285

Traceless
	x	y	z
x	-3.742	-1.270	0.000
y	-1.270	2.670	0.000
z	0.000	0.000	1.073

Polar
3z²-r²	2.146
x²-y²	-4.275
xy	-1.270
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.147	0.297	0.000
y	0.297	5.203	0.000
z	0.000	0.000	5.440

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (NH axial)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-248.665937
Energy at 298.15K	-248.679663
Nuclear repulsion energy	250.884681

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3347	3097	37.54
2	A'	3339	3089	2.53
3	A'	3326	3077	2.54
4	A'	3320	3072	0.98
5	A'	3230	2988	6.48
6	A'	3223	2982	4.70
7	A'	3218	2977	7.73
8	A'	1634	1511	0.19
9	A'	1620	1498	2.44
10	A'	1598	1479	1.34
11	A'	1458	1349	3.55
12	A'	1445	1337	2.58
13	A'	1376	1273	5.92
14	A'	1328	1229	3.73
15	A'	1262	1167	4.93
16	A'	1081	1000	2.46
17	A'	1033	955	5.78
18	A'	1010	934	20.50
19	A'	879	813	5.32
20	A'	852	789	12.17
21	A'	768	710	25.12
22	A'	552	511	0.28
23	A'	441	408	0.88
24	A'	357	330	3.88
25	A'	231	214	3.77
26	A"	3331	3082	0.15
27	A"	3322	3074	4.18
28	A"	3222	2981	6.16
29	A"	3216	2976	9.84
30	A"	1618	1497	0.01
31	A"	1598	1479	0.47
32	A"	1545	1429	1.59
33	A"	1462	1352	1.40
34	A"	1439	1332	3.01
35	A"	1397	1292	3.70
36	A"	1349	1249	1.04
37	A"	1239	1146	2.41
38	A"	1161	1074	1.20
39	A"	1117	1034	0.73
40	A"	1084	1003	5.21
41	A"	980	907	6.88
42	A"	898	831	0.59
43	A"	833	771	0.10
44	A"	446	412	1.85
45	A"	213	197	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36698.6 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 33953.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at BLYP/STO-3G

A	B	C
0.14229	0.13631	0.07936

See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.671	1.363	0.000
H2	0.588	2.472	0.000
H3	1.753	1.107	0.000
C4	-0.002	0.772	1.292
C5	-0.002	0.772	-1.292
C6	-0.002	-0.810	-1.250
C7	-0.002	-0.810	1.250
N8	-0.665	-1.432	0.000
H9	-1.653	-0.996	0.000
H10	0.541	1.117	2.199
H11	0.541	1.117	-2.199
H12	-1.050	1.136	1.367
H13	-1.050	1.136	-1.367
H14	1.048	-1.182	-1.281
H15	1.048	-1.182	1.281
H16	-0.541	-1.212	-2.139
H17	-0.541	-1.212	2.139

Atom - Atom Distances (Å)

	C1	H2	H3	C4	C5	C6	C7	N8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.1121	1.1120	1.5727	1.5727	2.5956	2.5956	3.0981	3.3112	2.2169	2.2169	2.2099	2.2099	2.8740	2.8740	3.5600	3.5600
H2	1.1121		1.7950	2.2160	2.2160	3.5612	3.5612	4.1005	4.1289	2.5837	2.5837	2.5175	2.5175	3.8992	3.8992	4.4069	4.4069
H3	1.1120	1.7950		2.2052	2.2052	2.8836	2.8836	3.5059	4.0023	2.5113	2.5113	3.1190	3.1190	2.7158	2.7158	3.9001	3.9001
C4	1.5727	2.2160	2.2052		2.5846	2.9937	1.5819	2.6392	2.7418	1.1123	3.5505	1.1124	2.8818	3.3971	2.2173	3.9995	2.2226
C5	1.5727	2.2160	2.2052	2.5846		1.5819	2.9937	2.6392	2.7418	3.5505	1.1123	2.8818	1.1124	2.2173	3.3971	2.2226	3.9995
C6	2.5956	3.5612	2.8836	2.9937	1.5819		2.4995	1.5454	2.0786	3.9881	2.2159	3.4256	2.2136	1.1141	2.7653	1.1145	3.4546
C7	2.5956	3.5612	2.8836	1.5819	2.9937	2.4995		1.5454	2.0786	2.2159	3.9881	2.2136	3.4256	2.7653	1.1141	3.4546	1.1145
N8	3.0981	4.1005	3.5059	2.6392	2.6392	1.5454	1.5454		1.0798	3.5764	3.5764	2.9351	2.9351	2.1535	2.1535	2.1537	2.1537
H9	3.3112	4.1289	4.0023	2.7418	2.7418	2.0786	2.0786	1.0798		3.7568	3.7568	2.6035	2.6035	2.9947	2.9947	2.4202	2.4202
H10	2.2169	2.5837	2.5113	1.1123	3.5505	3.9881	2.2159	3.5764	3.7568		4.3988	1.7957	3.9055	4.2021	2.5267	5.0413	2.5686
H11	2.2169	2.5837	2.5113	3.5505	1.1123	2.2159	3.9881	3.5764	3.7568	4.3988		3.9055	1.7957	2.5267	4.2021	2.5686	5.0413
H12	2.2099	2.5175	3.1190	1.1124	2.8818	3.4256	2.2136	2.9351	2.6035	1.7957	3.9055		2.7344	4.0975	3.1275	4.2504	2.5236
H13	2.2099	2.5175	3.1190	2.8818	1.1124	2.2136	3.4256	2.9351	2.6035	3.9055	1.7957	2.7344		3.1275	4.0975	2.5236	4.2504
H14	2.8740	3.8992	2.7158	3.3971	2.2173	1.1141	2.7653	2.1535	2.9947	4.2021	2.5267	4.0975	3.1275		2.5629	1.8053	3.7712
H15	2.8740	3.8992	2.7158	2.2173	3.3971	2.7653	1.1141	2.1535	2.9947	2.5267	4.2021	3.1275	4.0975	2.5629		3.7712	1.8053
H16	3.5600	4.4069	3.9001	3.9995	2.2226	1.1145	3.4546	2.1537	2.4202	5.0413	2.5686	4.2504	2.5236	1.8053	3.7712		4.2776
H17	3.5600	4.4069	3.9001	2.2226	3.9995	3.4546	1.1145	2.1537	2.4202	2.5686	5.0413	2.5236	4.2504	3.7712	1.8053	4.2776

picture of Piperidine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C7	110.733	C1	C4	H10	110.136
C1	C4	H12	109.588	C1	C5	C6	110.733
C1	C5	H11	110.136	C1	C5	H13	109.588
H2	C1	H3	107.620	H2	C1	C4	110.075
H2	C1	C5	110.075	H3	C1	C4	109.249
H3	C1	C5	109.249	C4	C1	C5	110.515
C4	C7	N8	115.105	C4	C7	H15	109.437
C4	C7	H17	109.820	C5	C6	N8	115.105
C5	C6	H14	109.437	C5	C6	H16	109.820
C6	C5	H11	109.430	C6	C5	H13	109.250
C6	N8	C7	107.932	C6	N8	H9	103.272
C7	C4	H10	109.430	C7	C4	H12	109.250
C7	N8	H9	103.272	N8	C6	H14	107.023
N8	C6	H16	107.015	N8	C7	H15	107.023
N8	C7	H17	107.015	H10	C4	H12	107.644
H11	C5	H13	107.644	H14	C6	H16	108.200
H15	C7	H17	108.200

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	H	0.067
3	H	0.066
4	C	-0.136
5	C	-0.136
6	C	-0.072
7	C	-0.072
8	N	-0.277
9	H	0.139
10	H	0.069
11	H	0.069
12	H	0.062
13	H	0.062
14	H	0.072
15	H	0.072
16	H	0.073
17	H	0.073

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.035	1.484	0.000	1.485
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.763	-1.053	0.000
y	-1.053	-40.963	0.000
z	0.000	0.000	-35.245

Traceless
	x	y	z
x	3.341	-1.053	0.000
y	-1.053	-5.958	0.000
z	0.000	0.000	2.617

Polar
3z²-r²	5.235
x²-y²	6.200
xy	-1.053
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.669	0.198	0.000
y	0.198	4.612	0.000
z	0.000	0.000	5.491

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₁N (Piperidine)

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H11N (Piperidine)

using model chemistry: BLYP/STO-3G

States and conformations

Conformer 1 (NH equatorial)

Conformer 2 (NH axial)

All results from a given calculation for C₅H₁₁N (Piperidine)